Back to Search
3,3,5,5-Tetramethylcyclohexanone
CAS: 14376-79-5 | C10H18O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
14376-79-5
Molecular Formula:
C10H18O
Molecular Mass:
154.25 g/mol
Names and Synonyms:
3,3,5,5-Tetramethylcyclohexanone
Cyclohexanone, 3,3,5,5-tetramethyl-
3,3,5,5-Tetramethylcyclohexanone
NSC 91511
3,3,5,5-Tetramethylcyclohexan-1-one
Identifiers:
SMILES:
CC1(C)CC(=O)CC(C)(C)C1
InChI:
InChI=1S/C10H18O/c1-9(2)5-8(11)6-10(3,4)7-9/h5-7H2,1-4H3
Key Properties
Boiling Point
196-197 °C @ Press: 760 Torr
CAS Common Chemistry
Density
0.89 g/cm³
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 154.25 g/mol | CAS Common Chemistry |
| 154.253 g/mol | RDKit | |
| 154.135765196 g/mol | RDKit | |
| Density | 0.89 g/cm³ | CAS Common Chemistry |
| 0.8914 g/cm3 @ Temp: 20 °C | CAS Common Chemistry | |
| Boiling Point | 196-197 °C @ Press: 760 Torr | CAS Common Chemistry |
| Canonical SMILES | O=C1CC(C)(C)CC(C)(C)C1 | CAS Common Chemistry |
| InChI | InChI=1S/C10H18O/c1-9(2)5-8(11)6-10(3,4)7-9/h5-7H2,1-4H3 | CAS Common Chemistry |
| InChI Key | InChIKey=OQJMHUOCLRCSED-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 3,3,5,5-Tetramethylcyclohexanone | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 17.07 Ų | RDKit |
| LogP | 2.791800000000001 | RDKit |
| Molar Refractivity | 46.42000000000002 | RDKit |
